(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid

C13H26N2O3 — CID 63003592

IUPAC(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
SMILESCC(C)CCCNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-9(2)6-5-7-14-13(18)15-11(12(16)17)8-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyDWDKWUSZBDSCFO-NSHDSACASA-N
MW258.36 g/mol
LogP2.22
Rot. Bonds8

About (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid

(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid (PubChem CID 63003592) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
PubChem CID63003592
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
SMILESCC(C)CCCNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-9(2)6-5-7-14-13(18)15-11(12(16)17)8-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1
InChIKeyDWDKWUSZBDSCFO-NSHDSACASA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid
CID 65093772
4-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
(2R)-5-methoxy-2-(4-methylpentylcarbamoylamino)-5-oxopentanoic acid
CID 107827677
(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
CID 106004588
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
4-methyl-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]pentanoic acid
CID 103995873
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid (CID 63003592) is (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid is CC(C)CCCNC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid?
The InChIKey is DWDKWUSZBDSCFO-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(2)6-5-7-14-13(18)15-11(12(16)17)8-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid?
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 63003592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).